Gaussian 09 GINC-KIMIK2062 CBGUSER 000083418 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.14999999999998 0 1 AuxInfo=1/0/N:3,5,4,9,10,7,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5s7;s7;s1s9;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28434.inp" -scrdir="/scratch/" chk=000083418.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 9 9 10 6 10 8 4 5 11 12 6 13 14 8 15 16 7 8 9 10 17 18 1.7026 1.7125 1.2285 1.5338 1.5318 1.0981 1.0957 1.4952 1.0958 1.0967 1.5247 1.0959 1.0954 1.3808 1.4586 1.4265 1.3785 1.0827 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 8 8 15 1 1 4 6 6 8 2 2 5 7 7 10 1 1 9 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 8 15 16 15 16 16 4 7 7 8 9 9 5 7 7 10 17 17 9 18 18 91.6938 111.839 109.1736 109.7355 108.9577 109.9346 107.076 109.3884 109.3759 109.7714 111.2873 109.2297 107.7637 112.2167 110.4132 109.3977 107.9272 108.4773 108.3074 122.2742 112.667 125.0572 120.6293 111.4622 127.9079 121.035 121.9009 116.9893 112.0935 124.8812 123.0252 112.0808 120.3338 127.5854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 6 6 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 13 13 14 14 3 3 15 15 16 16 1 1 4 4 6 6 9 9 6 6 8 8 7 7 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 7 9 18 6 13 14 6 13 14 6 13 14 8 15 16 8 15 16 8 15 16 1 7 1 7 1 7 2 7 2 7 2 7 8 9 8 9 2 5 2 5 10 17 10 17 1 18 1 18 179.9556 -0.474 0.2542 -179.8304 -49.7988 -171.9222 70.038 70.858 -51.2653 -169.3051 -172.0751 65.8015 -52.2383 55.1354 -65.3138 175.5837 -65.647 173.9038 54.8012 177.2978 56.8485 -62.254 -157.0183 23.466 -36.0486 144.4357 82.8127 -96.7031 151.8892 -31.1962 -86.2324 90.6822 30.9093 -152.1761 -179.7062 0.565 -0.1499 -179.8787 -179.2604 3.8537 0.4197 -176.4662 -0.3722 179.7609 179.9236 0.0567 0.0201 -179.8878 179.8898 -0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3110 LenP2D= 11119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00592 0.00683 0.01342 0.01394 0.01780 0.01972 0.01999 0.02180 0.02724 0.03250 0.03991 0.04403 0.04998 0.05664 0.06045 0.08052 0.08166 0.08956 0.09327 0.10510 0.11167 0.12223 0.15844 0.19169 0.20634 0.21051 0.22848 0.24655 0.24959 0.25551 0.28264 0.28692 0.29514 0.32114 0.33148 0.33942 0.34061 0.34134 0.34160 0.34201 0.34277 0.35680 0.35884 0.37290 0.41632 0.44475 0.49032 0.83789 RFO step: Lambda=-3.56035188D-07. 1 2 0.00072644 0.00000047 0.00000042 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.39964 3.42087 2.39439 2.93332 2.92467 2.09124 2.08923 2.84494 2.08922 2.09836 2.90030 2.09990 2.08613 2.64145 2.80079 2.73931 2.60332 2.06303 2.05645 1.57483 1.94924 1.90294 1.91200 1.90842 1.91663 1.87297 1.90464 1.92751 1.91347 1.94204 1.91623 1.85953 1.97720 1.91259 1.95031 1.86994 1.88694 1.86161 2.16132 1.93727 2.18459 2.11373 1.98529 2.18404 2.12711 2.13329 2.02242 1.97732 2.13382 2.17204 1.95006 2.07119 2.26193 -3.13873 -0.00080 -0.00087 -3.13971 -0.86775 -3.00782 1.23156 1.24315 -0.89692 -2.94072 -2.99513 1.14798 -0.89582 0.96289 -1.12417 3.09945 -1.14482 3.05130 0.99174 3.08761 1.00054 -1.05903 -2.73904 0.40674 -0.60770 2.53808 1.44653 -1.69087 2.64248 -0.52749 -1.52939 1.58383 0.47109 -2.69887 -3.12312 0.00223 0.01474 3.14010 -3.12987 0.04020 0.02989 -3.08322 -0.00298 3.14091 3.12162 -0.01768 0.00228 3.14075 3.14152 -0.00320 -0.00020 -0.00002 -0.00018 0.00000 0.00009 0.00004 0.00003 0.00008 0.00002 -0.00001 0.00010 -0.00004 0.00003 0.00007 0.00010 0.00010 0.00004 0.00001 0.00002 0.00010 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00002 0.00007 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00027 -0.00029 0.00000 0.00001 0.00003 0.00003 0.00002 0.00005 0.00002 0.00001 0.00008 0.00000 0.00002 0.00014 0.00004 -0.00001 0.00011 0.00000 0.00001 0.00007 0.00003 0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00002 0.00002 0.00003 -0.00005 0.00003 -0.00009 0.00005 -0.00002 0.00004 -0.00002 -0.00005 0.00015 -0.00010 0.00003 0.00024 -0.00027 0.00005 0.00006 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00005 -0.00009 -0.00008 -0.00010 -0.00014 -0.00004 -0.00005 -0.00009 0.00006 0.00005 0.00006 0.00006 0.00004 0.00003 0.00012 0.00005 0.00014 0.00008 0.00013 0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00006 0.00001 -0.00005 0.00002 0.00006 0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00060 0.00000 -0.00033 0.00000 0.00028 0.00009 0.00005 0.00017 0.00002 -0.00009 0.00019 -0.00018 0.00004 -0.00001 0.00021 0.00022 -0.00001 0.00001 0.00004 0.00026 0.00038 -0.00010 0.00000 -0.00015 -0.00007 -0.00008 0.00003 -0.00024 -0.00003 0.00008 -0.00004 0.00020 0.00003 0.00026 -0.00059 0.00024 -0.00019 0.00029 -0.00026 -0.00004 0.00030 -0.00001 0.00000 0.00003 0.00003 0.00003 -0.00008 -0.00001 -0.00002 0.00002 -0.00021 -0.00049 0.00070 -0.00044 -0.00186 0.00102 0.00047 0.00100 0.00104 0.00096 0.00099 0.00103 0.00095 0.00084 0.00088 0.00080 -0.00039 -0.00090 -0.00106 -0.00041 -0.00092 -0.00108 -0.00019 -0.00070 -0.00086 -0.00218 -0.00055 -0.00240 -0.00078 -0.00214 -0.00051 0.00012 -0.00058 0.00063 -0.00007 0.00099 0.00030 0.00087 0.00228 -0.00058 0.00083 0.00047 0.00116 -0.00111 -0.00042 -0.00154 -0.00098 -0.00006 0.00050 0.00006 0.00068 -0.00052 0.00010 -0.00087 -0.00029 -0.00033 0.00001 0.00031 0.00012 0.00007 0.00023 0.00004 -0.00007 0.00028 -0.00018 0.00006 0.00013 0.00025 0.00021 0.00010 0.00001 0.00004 0.00033 0.00041 -0.00007 -0.00001 -0.00017 -0.00010 -0.00009 0.00005 -0.00023 -0.00002 0.00005 -0.00004 0.00020 0.00005 0.00027 -0.00057 0.00024 -0.00024 0.00030 -0.00024 -0.00001 0.00025 0.00002 -0.00008 0.00008 0.00001 0.00007 -0.00010 -0.00006 0.00013 -0.00008 -0.00018 -0.00025 0.00043 -0.00039 -0.00180 0.00100 0.00046 0.00099 0.00105 0.00095 0.00099 0.00105 0.00096 0.00085 0.00090 0.00081 -0.00043 -0.00095 -0.00115 -0.00049 -0.00101 -0.00121 -0.00023 -0.00075 -0.00095 -0.00212 -0.00050 -0.00234 -0.00072 -0.00210 -0.00048 0.00023 -0.00053 0.00077 0.00001 0.00112 0.00036 0.00080 0.00220 -0.00064 0.00076 0.00040 0.00117 -0.00116 -0.00039 -0.00148 -0.00095 -0.00002 0.00052 0.00004 0.00065 -0.00051 0.00010 3.39877 3.42058 2.39406 2.93333 2.92498 2.09136 2.08930 2.84517 2.08926 2.09828 2.90058 2.09972 2.08619 2.64158 2.80104 2.73952 2.60342 2.06304 2.05649 1.57516 1.94965 1.90288 1.91199 1.90825 1.91653 1.87289 1.90469 1.92728 1.91345 1.94209 1.91619 1.85972 1.97725 1.91286 1.94974 1.87018 1.88670 1.86191 2.16108 1.93726 2.18484 2.11375 1.98521 2.18412 2.12712 2.13336 2.02232 1.97727 2.13395 2.17196 1.94987 2.07094 2.26237 -3.13911 -0.00260 0.00013 -3.13925 -0.86676 -3.00677 1.23252 1.24415 -0.89587 -2.93976 -2.99428 1.14889 -0.89501 0.96247 -1.12512 3.09830 -1.14531 3.05029 0.99052 3.08738 0.99979 -1.05998 -2.74116 0.40624 -0.61005 2.53735 1.44444 -1.69135 2.64271 -0.52801 -1.52862 1.58384 0.47221 -2.69851 -3.12232 0.00444 0.01410 3.14086 -3.12947 0.04137 0.02873 -3.08362 -0.00446 3.13997 3.12160 -0.01716 0.00233 3.14140 3.14101 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000041 0.003518 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.752520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 9 9 10 6 10 8 4 5 11 12 6 13 14 8 15 16 7 8 9 10 17 18 1.799 1.8102 1.2671 1.5522 1.5477 1.1066 1.1056 1.5055 1.1056 1.1104 1.5348 1.1112 1.1039 1.3978 1.4821 1.4496 1.3776 1.0917 1.0882 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 8 8 15 1 1 4 6 6 8 2 2 5 7 7 10 1 1 9 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 8 15 16 15 16 16 4 7 7 8 9 9 5 7 7 10 17 17 9 18 18 90.2313 111.6831 109.0307 109.5493 109.3446 109.8147 107.3134 109.1281 110.4383 109.6339 111.2708 109.792 106.5431 113.2855 109.5832 111.7445 107.1397 108.1138 106.6623 123.8344 110.9975 125.1677 121.1076 113.7488 125.1364 121.8745 122.2287 115.876 113.2922 122.2591 124.4486 111.73 118.6706 129.5992 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 6 6 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 13 13 14 14 3 3 15 15 16 16 1 1 4 4 6 6 9 9 6 6 8 8 7 7 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 7 9 18 6 13 14 6 13 14 6 13 14 8 15 16 8 15 16 8 15 16 1 7 1 7 1 7 2 7 2 7 2 7 8 9 8 9 2 5 2 5 10 17 10 17 1 18 1 -179.8357 -0.0458 -0.0496 -179.8922 -49.7183 -172.3353 70.5633 71.2275 -51.3895 -168.4909 -171.6084 65.7746 -51.3268 55.1697 -64.4103 177.5852 -65.5933 174.8267 56.8222 176.9068 57.3268 -60.6777 -156.9355 23.3044 -34.8189 145.421 82.8802 -96.8799 151.4028 -30.2227 -87.6277 90.7468 26.9914 -154.634 -178.9418 0.1281 0.8447 179.9146 -179.3284 2.3034 1.7126 -176.6556 -0.1708 179.961 178.8554 -1.0128 0.1307 179.9516 179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:3,5,4,9,10,7,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5s7;s7;s1s9;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.920273 0.000000 4.060727 3.639332 0.000000 2.802377 4.211381 1.533828 0.000000 4.558894 2.401113 1.531767 2.539083 0.000000 1.702619 3.589066 2.472036 1.495212 2.860439 0.000000 2.572474 2.351756 2.863019 2.552281 2.543791 1.380821 0.000000 3.964411 1.228513 2.537154 2.982971 1.524695 2.467096 1.458629 0.000000 2.570516 2.985445 4.256591 3.759917 3.915125 2.320151 1.426533 2.592187 0.000000 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0.00638 -0.00019 -0.03706 0.01534 0.05779 -0.08884 -0.03369 0.57712 -0.28117 -0.10879 -0.72319 -0.10002 -0.07335 -0.12714 -0.15648 -0.04236 0.01993 0.11099 0.97567 -0.25174 0.19013 -0.72948 -0.49301 -0.57749 0.03481 -0.45666 -0.02632 -2.61770 -1.04984 1.49774 0.89635 0.97435 0.85696 -0.54182 -0.04136 -0.20237 0.90076 0.75170 0.50762 -0.16469 -0.64517 0.82992 -0.02344 0.77379 -0.77761 1.16296 2.49657 -0.37435 1.12282 -0.08520 -0.68261 0.02679 0.58311 0.84346 0.11001 0.18767 -0.02866 -2.15843 0.12553 0.09079 0.29363 -0.53370 0.12646 2.58753 0.18730 -0.99119 -3.87181 0.34261 0.29424 -0.00039 0.13848 -0.07770 0.23472 -0.08470 -0.04819 0.03161 -0.03187 0.00191 0.07417 -0.04299 -0.08745 0.01722 0.04775 -0.00004 0.00003 -0.00010 0.00005 -0.00019 -0.00005 0.00012 -0.00035 -0.00006 -0.00008 -0.00049 0.00019 0.00005 0.00001 -0.00035 0.02905 -0.02706 -0.00406 -0.06035 0.04730 -0.09682 0.06336 0.09865 -0.06468 0.09196 -0.13353 0.08063 -0.03461 -0.07566 0.01807 0.03449 0.15977 0.00819 0.01182 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-0.03260 -0.08766 0.02795 0.03221 0.13424 0.01619 -0.01335 -0.01801 0.00943 0.01521 0.00033 0.00295 0.02045 0.00034 -0.00238 0.07530 -0.04754 0.39349 0.13895 0.12787 -0.09958 0.60102 0.02256 -0.19696 -0.58230 -0.01781 -0.30019 -0.28162 -0.73744 -0.55753 -0.30599 0.61893 0.13483 -0.03757 0.60835 -0.28670 -0.46222 -0.83316 -1.55392 -0.65416 -0.71077 0.98474 0.99136 -0.49209 -0.99667 -1.22929 -1.42628 0.12781 -0.54925 1.01760 -0.18950 -0.71390 -0.57236 -0.77707 0.57111 -0.56531 -0.60666 -1.85775 1.09048 0.25906 -0.00703 1.41269 1.67168 0.06584 -0.11276 0.21316 0.26209 0.30481 -0.53723 -0.68895 0.04913 0.27029 0.19075 0.24346 -0.70940 -1.52971 0.49878 3.36171 -0.73931 1.60004 2.49134 -1.01337 0.04791 0.00137 -0.09532 0.20461 -0.18298 0.00187 -0.05656 -0.03483 -0.06634 -0.02565 0.06310 -0.06035 0.04101 0.01287 -0.03775 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74101 1.22739 0.97711 1.00734 1.09164 0.82211 1.79503 1.79856 1.80519 0.21047 0.20953 0.20932 0.66792 0.71880 0.79327 0.31154 0.43590 0.79869 1.13247 0.85920 0.97352 0.85048 1.33651 1.09815 0.95937 0.42949 0.21700 0.34457 1.17426 0.81427 0.72402 0.61671 0.87583 0.88464 0.91452 0.12238 0.11788 0.18251 1.17420 0.81422 0.72428 0.62825 0.87060 0.90037 0.93142 0.05557 0.16270 0.18305 1.17422 0.81416 0.72699 0.62491 0.90566 0.87470 0.92140 0.18136 0.06758 0.21077 1.17433 0.81378 0.73976 0.73908 0.86251 0.95097 0.80666 -0.02212 0.05382 0.31117 1.17427 0.81386 0.75320 0.40099 0.92177 0.90499 0.82777 -0.10951 -0.28709 0.21617 1.17455 0.81376 0.79324 0.31182 0.93274 0.88166 0.68372 0.09498 0.06998 0.16198 1.17435 0.81408 0.75503 0.47853 0.89216 0.96057 0.77761 0.00621 0.17766 0.21324 1.17431 0.81417 0.75839 0.61353 0.97950 0.83447 0.84314 0.20495 0.03337 0.31028 0.51626 0.25715 0.51811 0.26088 0.51569 0.24684 0.51387 0.24698 0.51235 0.24643 0.51261 0.23910 0.51221 0.20456 0.51052 0.21109 0.8185 3.4278 -0.1950 3.5295 -60.9752 -69.4254 -66.1571 -8.7796 0.6044 -0.2172 4.5441 -3.9062 -0.6379 -8.7796 0.6044 -0.2172 -24.3706 -11.8590 -0.5999 0.9396 -9.3541 1.4371 -20.4170 -9.0393 0.4559 -0.1387 -1155.5803 -742.5213 -100.3464 -70.2607 3.1668 -77.3059 1.6358 2.0362 -0.0331 -350.1270 -235.0645 -138.6807 -2.1579 3.0078 -6.7324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:3,5,4,9,10,7,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5s7;s7;s1s9;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.044402 0.000000 4.184684 3.713863 0.000000 2.918720 4.297861 1.552245 0.000000 4.671680 2.452496 1.547670 2.565144 0.000000 1.799012 3.666185 2.491472 1.505479 2.880449 0.000000 2.644316 2.409377 2.885531 2.577672 2.556887 1.397795 0.000000 4.071720 1.267057 2.574644 3.030938 1.534772 2.508220 1.482116 0.000000 2.649797 2.994453 4.307977 3.828307 3.936739 2.384773 1.449582 2.602100 0.000000 1.810249 4.343836 4.918407 4.044990 4.898338 2.557291 2.361864 3.774130 1.377617 0.000000 4.351494 3.875955 1.106636 2.180447 2.180502 2.819686 3.113863 2.866427 4.402033 4.996899 0.000000 5.058014 4.578817 1.105575 2.186379 2.185774 3.446047 3.949058 3.520544 5.383252 5.951649 1.781893 0.000000 3.037184 5.259949 2.197787 1.105567 3.520716 2.167110 3.414470 4.005774 4.508364 4.469649 2.470053 2.569232 0.000000 3.354135 4.733075 2.191064 1.110403 2.897747 2.152104 3.146571 3.506505 4.347987 4.525013 3.091785 2.466955 1.776055 0.000000 4.979993 2.932302 2.186998 2.844353 1.111220 3.260962 3.039449 2.143722 4.358208 5.265587 3.097220 2.503742 3.873285 2.734364 0.000000 5.678942 2.595041 2.209039 3.533985 1.103931 3.898444 3.432549 2.151211 4.714830 5.787618 2.523328 2.554236 4.375778 3.900426 1.776779 0.000000 3.710831 2.806616 5.036655 4.777609 4.399400 3.403919 2.232140 2.899757 1.091708 2.188864 5.084222 6.109648 5.517133 5.276361 4.817824 5.007185 0.000000 2.520217 5.216479 5.996199 5.077378 5.970657 3.613471 3.420791 4.784336 2.234552 1.088224 6.031127 7.026149 5.414007 5.521543 6.319895 6.837877 2.689518 0.000000 1.8885324 1.0409978 0.6871569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3101 LenP2D= 11037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -782.038489174326 -781.564249925574 0.474239248751 -782.059525100031 -0.495275174456 -782.208808642678 -0.149283542647 -782.307372651467 -0.098564008790 -782.325527421673 -0.018154770206 -782.329750601099 -0.004223179426 -782.330069917285 -0.000319316186 -782.330083394364 -0.000013477079 -782.330086941111 -0.000003546747 -782.330136688378 -0.000049747267 -782.330136696101 -0.000000007723 -782.330136790524 -0.000000094423 -782.330136858408 -0.000000067884 -782.330136865546 -0.000000007138 -782.330136865749 -0.000000000203 -782.330136865817 -0.000000000068 -782.330136865834 -0.000000000017 -782.330136865842 -0.000000000007 -782.330136866 19 7.801712451075e+02 -3.016772192298e+03 8.664129957268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31086395. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22021655e-01 1.34858724e+00 -7.67335154e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.035844418 0.047250419 -0.001143112 -0.014355995 -0.055506660 0.004363444 -0.001770701 0.002343343 -0.000348249 -0.001410930 -0.000958262 0.002482267 0.001883845 0.004010709 0.008391404 -0.034661519 0.015129634 -0.001727483 -0.000388877 0.001121808 0.002220104 0.001748445 0.032791164 -0.006933609 0.008740120 -0.011257545 0.000703705 0.011975491 -0.038455899 0.001882708 0.000571809 -0.000186486 0.005747597 -0.004593338 0.004802846 -0.000952381 0.003057699 0.006002601 0.001208486 -0.001406092 0.004242529 -0.007386957 -0.002213996 0.000384316 -0.008133619 -0.005011926 -0.004801634 -0.000916722 -0.002377985 -0.005416917 0.000290035 0.004369533 -0.001495966 0.000252381 0.055506660 0.014722587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.342861374376 -782.342938763979 -0.000077389603 -782.342938548292 0.000000215687 -782.342939569607 -0.000001021315 -782.342939797591 -0.000000227984 -782.342939826857 -0.000000029266 -782.342939827429 -0.000000000573 -782.342939827603 -0.000000000174 -782.342939827615 -0.000000000012 -782.342939827618 -0.000000000004 -782.342939828 10 7.793757676200e+02 -2.991571132128e+03 8.543295697096e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085054. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129283 -18.748686 -9.987705 -9.956780 -9.938711 -9.928115 -9.922451 -9.918474 -9.917013 -9.909471 -7.730801 -5.752615 -5.747781 -5.742690 -0.942349 -0.821664 -0.753054 -0.695866 -0.674293 -0.649036 -0.564979 -0.542034 -0.517712 -0.466337 -0.442900 -0.420411 -0.406995 -0.392056 -0.383095 -0.366211 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105.843202 495.271194 7.793757676200D+02 PT474.500S 2017-06-15T06:58:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.379180 -0.200754 -0.427010 -0.444654 -0.501744 -0.429946 0.383578 0.081564 -0.249432 -0.566127 0.226588 0.221013 0.237472 0.239151 0.241216 0.248282 0.283239 0.278385 0.00000 -9.92812 -9.92245 -9.91847 -9.91701 -9.90947 -7.73080 -5.75261 -5.74778 -5.74269 -0.94235 -0.82166 -0.75305 -0.69587 -0.67429 -0.64904 -0.56498 -0.54203 -0.51771 -0.46634 -0.44290 -0.42041 -0.40700 -0.39206 -0.38309 -0.36621 -0.36035 -0.35018 -0.32441 -0.32221 -0.31522 -0.30717 -0.30053 -0.23668 -0.21835 -0.19753 -0.08743 -0.04595 -0.01268 0.03848 0.04627 0.08604 0.10282 0.11160 0.12125 0.13354 0.14745 0.15073 0.15732 0.16582 0.18584 0.19675 0.20064 0.21870 0.24345 0.26198 0.27024 0.27563 0.28055 0.29550 0.30189 0.30902 0.32269 0.33788 0.34945 0.36424 0.37006 0.38061 0.39449 0.40934 0.42734 0.43385 0.44775 0.45950 0.48373 0.49042 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22732 0.97818 1.00709 1.09212 0.85709 1.79319 1.79618 1.80594 0.21115 0.21042 0.20970 0.63857 0.68044 0.79477 0.36575 0.47674 0.84169 1.13255 0.85914 0.97669 0.86748 1.33175 1.07043 0.96018 0.43912 0.23074 0.35575 1.17430 0.81429 0.72338 0.63172 0.86830 0.87468 0.91117 0.12286 0.11343 0.18409 1.17424 0.81423 0.72316 0.65316 0.85948 0.89655 0.92523 0.05911 0.16458 0.18141 1.17426 0.81418 0.72482 0.64580 0.90088 0.86694 0.91315 0.18543 0.07022 0.19800 1.17448 0.81380 0.73682 0.77658 0.82567 0.93546 0.78429 0.00640 0.02711 0.29825 1.17434 0.81391 0.75195 0.43404 0.90872 0.89499 0.81910 -0.11283 -0.31033 0.22587 1.17464 0.81379 0.79139 0.34948 0.92107 0.86786 0.66979 0.09436 0.06104 0.17358 1.17438 0.81410 0.75662 0.47879 0.88888 0.95436 0.77211 -0.00238 0.15955 0.21660 1.17444 0.81416 0.75476 0.64651 0.97015 0.79445 0.82624 0.18777 0.04718 0.30861 0.51226 0.26179 0.51348 0.26958 0.51093 0.25234 0.50762 0.25815 0.50574 0.26221 0.50859 0.24119 0.50701 0.21097 0.50702 0.22393 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.272607 -0.223808 -0.418225 -0.451155 -0.493675 -0.378862 0.400226 0.082995 -0.213009 -0.524267 0.225942 0.216931 0.236729 0.234230 0.232052 0.250220 0.282026 0.269044 0.00000 2.20475066e-01 1.35327636e+00 -8.79778801e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5604 3.4397 -0.2236 3.4922 -60.9865 -69.2960 -66.8503 -9.5126 0.7193 -0.2662 4.7244 -3.5851 -1.1394 -9.5126 0.7193 -0.2662 -29.4622 -10.5887 -0.9298 -0.5670 -11.3746 1.1309 -22.6407 -9.4602 0.1752 -0.2054 -1198.5603 -773.2706 -102.2558 -79.4571 5.2671 -82.7745 1.5909 3.1568 0.4537 -363.4866 -246.6157 -144.9724 -1.9976 3.4426 -8.7680 0 -782.3429398 6.858E-9 8.173E-5 3.5125041,-2.6654096,-0.8470945,-7.0723723,0.5347907,-0.1978895 C01 [X(C8H8O1S1)] 0.2204751 1.3532764 -0.0879779 @ -0.000228237 -0.000095077 -0.000072731 0.000032860 0.000174280 -0.000017090 0.000047006 0.000056742 -0.000019535 -0.000011823 0.000091770 -0.000031673 -0.000058710 0.000014787 -0.000163519 0.000229813 0.000055432 0.000100547 0.000009763 0.000022949 -0.000137366 -0.000094637 -0.000300210 0.000099182 0.000010127 -0.000036405 0.000071819 0.000052997 -0.000032002 0.000016954 0.000006401 0.000009224 0.000039670 -0.000023005 0.000025482 -0.000017460 -0.000004739 0.000012711 0.000025956 0.000003442 -0.000007436 0.000000834 -0.000000212 -0.000006478 0.000042245 -0.000008262 0.000008486 0.000059940 0.000004066 -0.000015162 0.000010533 0.000033152 0.000020908 -0.000008306 144.14999999999998 AuxInfo=1/0/N:3,5,4,9,10,7,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5s7;s7;s1s9;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000083418 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.14999999999998 0 1 AuxInfo=1/0/N:3,5,4,9,10,7,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5s7;s7;s1s9;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24988.inp" -scrdir="/scratch/" chk=000083418-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000107 0.019440 0.006510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.661189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.5228420675 124 284 124 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:3,5,4,9,10,7,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5s7;s7;s1s9;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.044403 0.000000 4.184684 3.713864 0.000000 2.918721 4.297861 1.552245 0.000000 4.671680 2.452496 1.547670 2.565143 0.000000 1.799013 3.666185 2.491472 1.505479 2.880449 0.000000 2.644316 2.409377 2.885532 2.577672 2.556887 1.397794 0.000000 4.071720 1.267058 2.574644 3.030938 1.534771 2.508220 1.482116 0.000000 2.649797 2.994453 4.307977 3.828307 3.936739 2.384773 1.449582 2.602101 0.000000 1.810249 4.343836 4.918406 4.044990 4.898337 2.557291 2.361863 3.774130 1.377616 0.000000 4.351495 3.875955 1.106636 2.180447 2.180502 2.819686 3.113863 2.866427 4.402033 4.996899 0.000000 5.058014 4.578817 1.105575 2.186379 2.185774 3.446047 3.949059 3.520544 5.383252 5.951649 1.781893 0.000000 3.037184 5.259949 2.197787 1.105568 3.520716 2.167110 3.414471 4.005774 4.508364 4.469649 2.470053 2.569232 0.000000 3.354136 4.733075 2.191064 1.110403 2.897747 2.152104 3.146571 3.506505 4.347987 4.525013 3.091785 2.466956 1.776055 0.000000 4.979994 2.932302 2.186998 2.844352 1.111220 3.260962 3.039449 2.143722 4.358208 5.265587 3.097220 2.503742 3.873285 2.734364 0.000000 5.678942 2.595041 2.209039 3.533984 1.103931 3.898443 3.432549 2.151211 4.714830 5.787618 2.523328 2.554236 4.375777 3.900425 1.776779 0.000000 3.710831 2.806616 5.036654 4.777608 4.399400 3.403919 2.232139 2.899757 1.091708 2.188864 5.084222 6.109647 5.517133 5.276361 4.817823 5.007185 0.000000 2.520217 5.216480 5.996199 5.077378 5.970657 3.613471 3.420791 4.784336 2.234551 1.088224 6.031127 7.026149 5.414007 5.521543 6.319895 6.837876 2.689518 0.000000 C8H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:3,5,4,9,10,7,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5s7;s7;s1s9;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 1.8885325 1.0409977 0.6871568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3101 LenP2D= 11037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -782.061256939867 -781.389442298275 0.671814641592 -781.982825565700 -0.593383267425 -782.235942426998 -0.253116861299 -782.314288375011 -0.078345948013 -782.334329446006 -0.020041070995 -782.342410145207 -0.008080699200 -782.342849374671 -0.000439229465 -782.342865400935 -0.000016026264 -782.342872414546 -0.000007013611 -782.342873171105 -0.000000756559 -782.342924995665 -0.000051824561 -782.342925111267 -0.000000115602 -782.342925010082 0.000000101185 -782.342925150340 -0.000000140257 -782.342925158069 -0.000000007730 -782.342925158527 -0.000000000458 -782.342925158560 -0.000000000033 -782.342925158552 0.000000000008 -782.342925159 19 7.793757802486e+02 -2.991571065135e+03 8.543295176599e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31085506. IVT= 66654 IEndB= 66654 NGot= 4160749568 MDV= 4130647790 LenX= 4130647790 LenY= 4130631973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31078145. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 2.68D+02 1.05D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 9.62D+01 2.05D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 5.97D-01 9.52D-02. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 6.71D-04 3.53D-03. 38 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 9.33D-08 2.86D-05. 6 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 6.97D-12 4.79D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.93D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 262 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.858 -3.321 112.359 -1.327 -2.662 53.323 252.497 -40.827 251.667 -2.338 -10.569 85.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT361S 2017-06-15T07:00:02.000+02:00 -88.12929 -18.74868 -9.98771 -9.95679 -9.93871 -9.92812 -9.92245 -9.91847 -9.91701 -9.90947 -7.73081 -5.75262 -5.74779 -5.74269 -0.94235 -0.82166 -0.75305 -0.69587 -0.67429 -0.64904 -0.56498 -0.54203 -0.51771 -0.46634 -0.44290 -0.42041 -0.40700 -0.39206 -0.38310 -0.36621 -0.36036 -0.35018 -0.32441 -0.32221 -0.31522 -0.30717 -0.30053 -0.23668 -0.21835 -0.19753 -0.08743 -0.04595 -0.01269 0.03848 0.04627 0.08604 0.10282 0.11160 0.12125 0.13354 0.14745 0.15073 0.15731 0.16583 0.18583 0.19675 0.20065 0.21870 0.24344 0.26198 0.27024 0.27561 0.28054 0.29550 0.30187 0.30903 0.32270 0.33787 0.34946 0.36423 0.37005 0.38062 0.39448 0.40931 0.42733 0.43385 0.44775 0.45951 0.48373 0.49041 0.49444 0.53034 0.53744 0.57581 0.60327 0.62039 0.64494 0.66680 0.71751 0.75519 0.78642 0.80604 0.83613 0.86242 0.89367 0.93397 0.94931 0.96281 0.98834 1.06680 1.08511 1.10155 1.11873 1.14350 1.15602 1.16560 1.32591 1.34328 1.36029 1.68870 5.07996 5.10670 5.22231 7.41814 22.31568 22.48146 22.55648 22.57363 22.62439 22.64732 22.67477 22.73451 41.55685 191.67813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.272610 -0.223784 -0.418378 -0.451384 -0.493412 -0.378748 0.400251 0.082821 -0.212922 -0.524259 0.225975 0.216956 0.236776 0.234297 0.232011 0.250187 0.281987 0.269017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O C C C C C C C C 0.272610 -0.223784 0.024553 0.019689 -0.011214 -0.378748 0.400251 0.082821 0.069065 -0.255242 0.00000 3.89287056e-01 -1.31521067e+00 8.15268891e-02 1.28857908e+02 -3.32102773e+00 1.12359114e+02 -1.32723708e+00 -2.66225819e+00 5.33228359e+01 -12.7089 -5.8620 -0.0016 0.0011 0.0034 6.4394 90.1923 135.5466 186.9225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.1892 135.5457 186.9220 255.2126 289.1003 362.2647 418.7283 466.3398 475.6137 534.9953 560.5483 585.8181 660.9540 692.8323 739.9244 756.8419 846.8747 862.3148 892.8849 911.0153 919.8717 1031.0598 1050.1419 1073.2677 1105.1737 1135.1237 1170.8774 1187.1445 1238.8108 1254.9861 1313.8491 1323.8355 1350.1598 1394.3361 1438.5842 1452.7561 1470.4491 1496.4906 1540.8945 1590.9386 2962.7363 2968.1692 2998.8106 3037.4912 3060.0889 3068.8345 3191.3507 3241.1021 3.4039 5.4226 2.9745 4.9631 2.1896 7.1841 4.0975 4.5423 3.2388 4.2840 4.8988 4.0037 3.5057 2.2832 2.7231 2.1929 1.9037 2.9046 2.0762 3.1216 1.3345 2.5238 2.0575 1.1790 2.5267 1.1780 2.0384 1.5754 1.2674 1.7777 1.4448 1.4620 1.4459 5.1563 1.1041 1.1410 1.0978 6.1788 6.4428 11.0711 1.0661 1.0668 1.0613 1.0932 1.1010 1.0961 1.0917 1.1010 0.0163 0.0587 0.0612 0.1905 0.1078 0.5555 0.4233 0.5820 0.4317 0.7224 0.9069 0.8095 0.9023 0.6457 0.8784 0.7401 0.8044 1.2725 0.9752 1.5264 0.6653 1.5808 1.3369 0.8002 1.8183 0.8943 1.6465 1.3082 1.1460 1.6496 1.4694 1.5096 1.5529 5.9064 1.3462 1.4187 1.3986 8.1527 9.0130 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